6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C18H33N5O8S — CID 18251601

About 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18251601) has the molecular formula C18H33N5O8S and a molecular weight of 479.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18251601
• Molecular Formula: C18H33N5O8S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.20
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H33N5O8S/c1-32-7-5-11(21-15(27)10(20)8-14(25)26)16(28)23-13(9-24)17(29)22-12(18(30)31)4-2-3-6-19/h10-13,24H,2-9,19-20H2,1H3,(H,21,27)(H,22,29)(H,23,28)(H,25,26)(H,30,31)
• InChIKey: OHKXNOAKOOYWFW-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18251601) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is CSCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is OHKXNOAKOOYWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O8S/c1-32-7-5-11(21-15(27)10(20)8-14(25)26)16(28)23-13(9-24)17(29)22-12(18(30)31)4-2-3-6-19/h10-13,24H,2-9,19-20H2,1H3,(H,21,27)(H,22,29)(H,23,28)(H,25,26)(H,30,31).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 479.56 g/mol, XLogP of -2.80, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18251601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).